3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H17F3N2O2S — CID 61105301

IUPAC3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCN(CC(F)(F)F)S(=O)(=O)c1cc(C)cc(N)c1
InChIInChI=1S/C12H17F3N2O2S/c1-3-4-17(8-12(13,14)15)20(18,19)11-6-9(2)5-10(16)7-11/h5-7H,3-4,8,16H2,1-2H3
InChIKeyFACFXUJGDSWFLH-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.54
Rot. Bonds5

About 3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 61105301) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID61105301
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCN(CC(F)(F)F)S(=O)(=O)c1cc(C)cc(N)c1
InChIInChI=1S/C12H17F3N2O2S/c1-3-4-17(8-12(13,14)15)20(18,19)11-6-9(2)5-10(16)7-11/h5-7H,3-4,8,16H2,1-2H3
InChIKeyFACFXUJGDSWFLH-UHFFFAOYSA-N
XLogP2.54
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 61105301) is 3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCCN(CC(F)(F)F)S(=O)(=O)c1cc(C)cc(N)c1.
What is the InChIKey of 3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is FACFXUJGDSWFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-3-4-17(8-12(13,14)15)20(18,19)11-6-9(2)5-10(16)7-11/h5-7H,3-4,8,16H2,1-2H3.
What are the key properties of 3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 310.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 61105301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).